[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride

C16H16ClFN5O3S2- — CID 139558016

IUPAC[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride
SMILESCl.NC/C(=C/F)Cn1ncn(-c2ncc(-c3ccc(CS(=O)[O-])cc3)s2)c1=O
InChIInChI=1S/C16H16FN5O3S2.ClH/c17-5-12(6-18)8-22-16(23)21(10-20-22)15-19-7-14(26-15)13-3-1-11(2-4-13)9-27(24)25;/h1-5,7,10H,6,8-9,18H2,(H,24,25);1H/p-1/b12-5-;
InChIKeyGSZMLDXGSMUCOU-UHPXVVQNSA-M
MW444.92 g/mol
LogP1.77
Rot. Bonds7

About [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride

[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride (PubChem CID 139558016) has the molecular formula C16H16ClFN5O3S2- and a molecular weight of 444.92 g/mol. Its IUPAC name is [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride.

Molecular Properties

Compound Name[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride
PubChem CID139558016
Molecular FormulaC16H16ClFN5O3S2-
Molecular Weight444.92 g/mol
Exact Mass444.04
IUPAC Name[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride
SMILESCl.NC/C(=C/F)Cn1ncn(-c2ncc(-c3ccc(CS(=O)[O-])cc3)s2)c1=O
InChIInChI=1S/C16H16FN5O3S2.ClH/c17-5-12(6-18)8-22-16(23)21(10-20-22)15-19-7-14(26-15)13-3-1-11(2-4-13)9-27(24)25;/h1-5,7,10H,6,8-9,18H2,(H,24,25);1H/p-1/b12-5-;
InChIKeyGSZMLDXGSMUCOU-UHPXVVQNSA-M
XLogP1.77
TPSA118.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139510742
2-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 139510851
(E)-2-[[4-[5-[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-1,3-thiazol-2-yl]-3H-1,2,4-triazol-2-yl]methyl]-3-fluoroprop-2-en-1-amine
CID 169323712
1-[5-[(3-Fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 60448063
1-(1,1-Dioxothiolan-3-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
CID 60448096
1-[3-[Ethyl(methylsulfonyl)amino]propyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
CID 60543093
1-(1-Ethylsulfonylpiperidin-4-yl)-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
CID 78874830
3-[5-[(3-Fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-[2-(methanesulfonamido)ethyl]-1-methylurea
CID 86947348
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 112825220
1-Butyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea
CID 112825232
(2R)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
CID 132325668
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-7,7-dimethyl-1-oxo-1,4-thiazepane-4-carboxamide
CID 132329183

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride?
The IUPAC name of [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride (CID 139558016) is [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride.
What is the SMILES notation for [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride?
The canonical SMILES for [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride is Cl.NC/C(=C/F)Cn1ncn(-c2ncc(-c3ccc(CS(=O)[O-])cc3)s2)c1=O.
What is the InChIKey of [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride?
The InChIKey is GSZMLDXGSMUCOU-UHPXVVQNSA-M. The full InChI is InChI=1S/C16H16FN5O3S2.ClH/c17-5-12(6-18)8-22-16(23)21(10-20-22)15-19-7-14(26-15)13-3-1-11(2-4-13)9-27(24)25;/h1-5,7,10H,6,8-9,18H2,(H,24,25);1H/p-1/b12-5-;.
What are the key properties of [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride?
[4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride has a molecular weight of 444.92 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[1-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-1,3-thiazol-5-yl]phenyl]methanesulfinate;hydrochloride is sourced from PubChem (CID 139558016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).